Chem 380.37 Lecture Notes 21

Other approaches are more commonly employed in order

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Unformatted text preview: o this. Other approaches are more commonly employed in order to reduce the cost of the calculations. For example, a small model of the active site may be extracted from a crystal structure and only that portion treated with quantum mechanics. In that case, as is illustrated in an article by Friesner [R. A. Friesner and B. D. Dunietz, Acc. Chem. Res. 2001, 34, 351], it is important to test that the extracted portion is large enough so that when optimized it still appropriately reflects the geometry of the active site. QM / MM Hybrid Approaches Another approach to the study of large biomolecular systems is to treat the active site with quantum mechanics and the rest of the molecule with molecular mechanics. This is called the QM/MM method. It has been applied successfully to a wide variety of systems. See, for example, articles by Friesner [V. Guallar and R. A. Friesner, J. Am. Chem. Soc. 2004, 126, 8501] and Jensen [H. Li, A. W. Hains, J. E. Everts, A. D. Robertson, and J. H. Jensen, J. Phys...
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